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IBS-ZINC00492775

 MMsINC code: MMs01738744
Type: Neutral
Formula: C10H16N6O
SMILES:   O(C)c1nc(nc(n1)NC(CC)C)N(C#N)C
InChI:   InChI=1/C10H16N6O/c1-5-7(2)12-8-13-9(16(3)6-11)15-10(14-8)17-4/h7H,5H2,1-4H3,(H,12,13,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-57.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.279 g/mol  logS: -3.31919  SlogP: 1.00788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103866  Sterimol/B1: 2.16532  Sterimol/B2: 5.32011  Sterimol/B3: 5.43661
  Sterimol/B4: 6.319  Sterimol/L: 12.6436 
 
 Surface and Volume Properties
  Accessible surface: 486.906  Positive charged surface: 366.014  Negative charged surface: 120.892  Volume: 233.5
  Hydrophobic surface: 298.665  Hydrophilic surface: 188.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.